4-tert-Butyldimethylsilyl-5'-chloro-4a'-hydroxy Simvastatin

Base Information

• Chemical Name: 4-tert-Butyldimethylsilyl-5'-chloro-4a'-hydroxy Simvastatin
• CAS No.: 123852-10-8
• Molecular Formula: C₃₁H₅₃ClO₆Si
• Molecular Weight: 585.297
• DSSTox Substance ID: DTXSID10438779
• Wikidata: Q82254600
• Mol file: 123852-10-8.mol

Synonyms:4-tert-Butyldimethylsilyl-5'-chloro-4a'-hydroxy Simvastatin;123852-10-8;[(1S,3R,4S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-4a-hydroxy-3,7-dimethyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate;SCHEMBL9778065;DTXSID10438779;AKOS030254493;J-004989

Chemical Property of 4-tert-Butyldimethylsilyl-5'-chloro-4a'-hydroxy Simvastatin

Chemical Property:

• Vapor Pressure: 6.55E-18mmHg at 25°C
• Melting Point: 49-51°C
• Refractive Index: 1.51
• Boiling Point: 618.9°C at 760 mmHg
• PKA: 12.94±0.70(Predicted)
• Flash Point: 328.1°C
• PSA: 82.06000
• Density: 1.09g/cm³
• LogP: 7.02720
• Storage Temp.: Hygroscopic, -20?C Freezer, Under Inert Atmosphere
• Solubility.: Chloroform, Dichloromethane, Ethyl Acetate, Methanol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 584.3299936
• Heavy Atom Count: 39
• Complexity: 927

Purity/Quality:

98%Min ^*data from raw suppliers

4-tert-Butyldimethylsilyl-5’-chloro-4a’-hydroxySimvastatin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(C)C(=O)OC1CC(C(C2(C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O[Si](C)(C)C(C)(C)C)O)Cl)C
• Isomeric SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@H]([C@@H]([C@]2([C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O[Si](C)(C)C(C)(C)C)O)Cl)C
• Uses: Intermediate for the preparation of Simvastatin analogs as HMG-CoA reductase inhibitors

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